1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene

C26H36 — CID 19983860

IUPAC1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene
SMILESCCCCC1CCC(c2ccc(C#CC3=CCC(CC)CC3)cc2)CC1
InChIInChI=1S/C26H36/c1-3-5-6-22-13-17-25(18-14-22)26-19-15-24(16-20-26)12-11-23-9-7-21(4-2)8-10-23/h9,15-16,19-22,25H,3-8,10,13-14,17-18H2,1-2H3
InChIKeyLQMQKIWGGSQIRZ-UHFFFAOYSA-N
MW348.57 g/mol
LogP7.64
Rot. Bonds5

About 1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene

1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene (PubChem CID 19983860) has the molecular formula C26H36 and a molecular weight of 348.57 g/mol. Its IUPAC name is 1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene
PubChem CID19983860
Molecular FormulaC26H36
Molecular Weight348.57 g/mol
Exact Mass348.28
IUPAC Name1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene
SMILESCCCCC1CCC(c2ccc(C#CC3=CCC(CC)CC3)cc2)CC1
InChIInChI=1S/C26H36/c1-3-5-6-22-13-17-25(18-14-22)26-19-15-24(16-20-26)12-11-23-9-7-21(4-2)8-10-23/h9,15-16,19-22,25H,3-8,10,13-14,17-18H2,1-2H3
InChIKeyLQMQKIWGGSQIRZ-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylcyclohexyl)-4-[2-(4-hexylcyclohexen-1-yl)ethynyl]benzene
CID 19984512
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
CID 19984087
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
CID 19984034
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-butoxy-4-[2-(4-pentylcyclohexen-1-yl)ethynyl]benzene
CID 19984114
5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene
CID 174352338
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-(4-butylcyclohexen-1-yl)-4-(4-nonylcyclohexyl)benzene
CID 20538204
1-(4-butylcyclohexyl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538092
1-[2-(4-pentylcyclohexen-1-yl)ethynyl]-4-propoxybenzene
CID 19984620
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-pentoxybenzene
CID 19984000

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene?
The IUPAC name of 1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene (CID 19983860) is 1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene.
What is the SMILES notation for 1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene?
The canonical SMILES for 1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene is CCCCC1CCC(c2ccc(C#CC3=CCC(CC)CC3)cc2)CC1.
What is the InChIKey of 1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene?
The InChIKey is LQMQKIWGGSQIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36/c1-3-5-6-22-13-17-25(18-14-22)26-19-15-24(16-20-26)12-11-23-9-7-21(4-2)8-10-23/h9,15-16,19-22,25H,3-8,10,13-14,17-18H2,1-2H3.
What are the key properties of 1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene?
1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene has a molecular weight of 348.57 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene is sourced from PubChem (CID 19983860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).